USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 85 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD Set 1.1: A 2 THR OG1 : rot -130:sc= -0.677 USER MOD Set 1.2: A 4 SER OG : rot -160:sc= -0.076 USER MOD Single : A 1 CYS N :NH3+ 159:sc= -0.22 (180deg=-0.227) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.949 -1.085 3.013 1.00 51.42 N ATOM 2 CA CYS A 1 0.033 -0.059 2.686 1.00 42.43 C ATOM 3 C CYS A 1 1.415 -0.442 3.208 1.00 11.32 C ATOM 4 O CYS A 1 1.599 -0.663 4.405 1.00 1.00 O ATOM 5 CB CYS A 1 -0.391 1.289 3.274 1.00 14.12 C ATOM 6 SG CYS A 1 -1.848 2.028 2.464 1.00 2.42 S ATOM 0 H3 CYS A 1 -1.904 -0.674 2.981 1.00 51.42 H new ATOM 0 HA CYS A 1 0.085 0.026 1.601 1.00 42.43 H new ATOM 0 HB2 CYS A 1 -0.605 1.160 4.335 1.00 14.12 H new ATOM 0 HB3 CYS A 1 0.445 1.985 3.200 1.00 14.12 H new ATOM 10 N THR A 2 2.383 -0.517 2.300 1.00 70.32 N ATOM 11 CA THR A 2 3.748 -0.874 2.668 1.00 14.05 C ATOM 12 C THR A 2 4.690 0.313 2.503 1.00 20.13 C ATOM 13 O THR A 2 4.296 1.364 2.000 1.00 21.03 O ATOM 14 CB THR A 2 4.269 -2.051 1.821 1.00 51.31 C ATOM 15 OG1 THR A 2 3.854 -1.894 0.459 1.00 72.24 O ATOM 16 CG2 THR A 2 3.756 -3.376 2.362 1.00 25.13 C ATOM 0 H THR A 2 2.247 -0.336 1.305 1.00 70.32 H new ATOM 0 HA THR A 2 3.725 -1.173 3.716 1.00 14.05 H new ATOM 0 HB THR A 2 5.358 -2.053 1.872 1.00 51.31 H new ATOM 0 HG1 THR A 2 3.445 -2.727 0.144 1.00 72.24 H new ATOM 0 HG21 THR A 2 4.137 -4.192 1.748 1.00 25.13 H new ATOM 0 HG22 THR A 2 4.096 -3.506 3.389 1.00 25.13 H new ATOM 0 HG23 THR A 2 2.666 -3.382 2.337 1.00 25.13 H new ATOM 24 N ALA A 3 5.936 0.136 2.929 1.00 10.10 N ATOM 25 CA ALA A 3 6.935 1.193 2.825 1.00 2.05 C ATOM 26 C ALA A 3 7.902 0.924 1.676 1.00 4.44 C ATOM 27 O ALA A 3 9.119 0.995 1.847 1.00 72.24 O ATOM 28 CB ALA A 3 7.695 1.331 4.136 1.00 22.15 C ATOM 0 H ALA A 3 6.278 -0.728 3.349 1.00 10.10 H new ATOM 0 HA ALA A 3 6.417 2.129 2.617 1.00 2.05 H new ATOM 0 HB1 ALA A 3 8.438 2.124 4.044 1.00 22.15 H new ATOM 0 HB2 ALA A 3 6.998 1.578 4.937 1.00 22.15 H new ATOM 0 HB3 ALA A 3 8.195 0.390 4.368 1.00 22.15 H new ATOM 34 N SER A 4 7.351 0.614 0.507 1.00 43.32 N ATOM 35 CA SER A 4 8.166 0.330 -0.669 1.00 14.31 C ATOM 36 C SER A 4 8.750 1.615 -1.249 1.00 33.43 C ATOM 37 O SER A 4 8.612 2.690 -0.665 1.00 53.14 O ATOM 38 CB SER A 4 7.331 -0.390 -1.731 1.00 62.32 C ATOM 39 OG SER A 4 6.909 -1.661 -1.271 1.00 75.23 O ATOM 0 H SER A 4 6.345 0.553 0.349 1.00 43.32 H new ATOM 0 HA SER A 4 8.989 -0.316 -0.364 1.00 14.31 H new ATOM 0 HB2 SER A 4 6.461 0.215 -1.986 1.00 62.32 H new ATOM 0 HB3 SER A 4 7.917 -0.506 -2.643 1.00 62.32 H new ATOM 0 HG SER A 4 6.665 -2.221 -2.037 1.00 75.23 H new ATOM 44 N ILE A 5 9.402 1.493 -2.401 1.00 45.31 N ATOM 45 CA ILE A 5 10.006 2.644 -3.060 1.00 54.32 C ATOM 46 C ILE A 5 9.850 2.554 -4.574 1.00 15.20 C ATOM 47 O ILE A 5 10.669 1.958 -5.274 1.00 63.21 O ATOM 48 CB ILE A 5 11.501 2.769 -2.716 1.00 22.45 C ATOM 49 CG1 ILE A 5 11.695 2.829 -1.200 1.00 1.13 C ATOM 50 CG2 ILE A 5 12.097 4.002 -3.381 1.00 60.21 C ATOM 51 CD1 ILE A 5 13.145 2.765 -0.772 1.00 54.21 C ATOM 0 H ILE A 5 9.525 0.610 -2.896 1.00 45.31 H new ATOM 0 HA ILE A 5 9.483 3.528 -2.695 1.00 54.32 H new ATOM 0 HB ILE A 5 12.020 1.889 -3.095 1.00 22.45 H new ATOM 0 HG12 ILE A 5 11.254 3.751 -0.822 1.00 1.13 H new ATOM 0 HG13 ILE A 5 11.152 2.003 -0.740 1.00 1.13 H new ATOM 0 HG21 ILE A 5 13.155 4.076 -3.128 1.00 60.21 H new ATOM 0 HG22 ILE A 5 11.987 3.921 -4.462 1.00 60.21 H new ATOM 0 HG23 ILE A 5 11.576 4.893 -3.029 1.00 60.21 H new ATOM 0 HD11 ILE A 5 13.206 2.813 0.315 1.00 54.21 H new ATOM 0 HD12 ILE A 5 13.586 1.831 -1.120 1.00 54.21 H new ATOM 0 HD13 ILE A 5 13.689 3.605 -1.203 1.00 54.21 H new ATOM 62 N PRO A 6 8.772 3.161 -5.095 1.00 61.55 N ATOM 63 CA PRO A 6 7.790 3.871 -4.272 1.00 55.53 C ATOM 64 C PRO A 6 6.962 2.926 -3.411 1.00 13.34 C ATOM 65 O PRO A 6 6.941 1.712 -3.622 1.00 24.14 O ATOM 66 CB PRO A 6 6.902 4.570 -5.306 1.00 45.20 C ATOM 67 CG PRO A 6 7.029 3.742 -6.536 1.00 33.51 C ATOM 68 CD PRO A 6 8.431 3.198 -6.527 1.00 4.32 C ATOM 0 HA PRO A 6 8.266 4.552 -3.567 1.00 55.53 H new ATOM 0 HB2 PRO A 6 5.867 4.621 -4.969 1.00 45.20 H new ATOM 0 HB3 PRO A 6 7.231 5.594 -5.483 1.00 45.20 H new ATOM 0 HG2 PRO A 6 6.297 2.934 -6.540 1.00 33.51 H new ATOM 0 HG3 PRO A 6 6.848 4.340 -7.429 1.00 33.51 H new ATOM 0 HD2 PRO A 6 8.481 2.207 -6.978 1.00 4.32 H new ATOM 0 HD3 PRO A 6 9.114 3.837 -7.087 1.00 4.32 H new ATOM 73 N PRO A 7 6.260 3.490 -2.416 1.00 42.13 N ATOM 74 CA PRO A 7 5.416 2.714 -1.504 1.00 25.23 C ATOM 75 C PRO A 7 4.176 2.156 -2.193 1.00 53.14 C ATOM 76 O PRO A 7 3.634 2.774 -3.112 1.00 24.31 O ATOM 77 CB PRO A 7 5.020 3.733 -0.433 1.00 11.41 C ATOM 78 CG PRO A 7 5.114 5.054 -1.116 1.00 3.44 C ATOM 79 CD PRO A 7 6.236 4.930 -2.107 1.00 64.55 C ATOM 0 HA PRO A 7 5.938 1.842 -1.110 1.00 25.23 H new ATOM 0 HB2 PRO A 7 4.011 3.548 -0.064 1.00 11.41 H new ATOM 0 HB3 PRO A 7 5.688 3.683 0.427 1.00 11.41 H new ATOM 0 HG2 PRO A 7 4.178 5.302 -1.616 1.00 3.44 H new ATOM 0 HG3 PRO A 7 5.313 5.850 -0.399 1.00 3.44 H new ATOM 0 HD2 PRO A 7 6.053 5.529 -2.999 1.00 64.55 H new ATOM 0 HD3 PRO A 7 7.183 5.267 -1.686 1.00 64.55 H new ATOM 84 N ILE A 8 3.730 0.987 -1.745 1.00 74.21 N ATOM 85 CA ILE A 8 2.553 0.348 -2.320 1.00 74.31 C ATOM 86 C ILE A 8 1.333 0.539 -1.425 1.00 1.50 C ATOM 87 O ILE A 8 1.428 0.458 -0.201 1.00 12.14 O ATOM 88 CB ILE A 8 2.781 -1.159 -2.542 1.00 2.45 C ATOM 89 CG1 ILE A 8 4.108 -1.394 -3.264 1.00 61.51 C ATOM 90 CG2 ILE A 8 1.627 -1.759 -3.331 1.00 32.01 C ATOM 91 CD1 ILE A 8 4.203 -0.688 -4.599 1.00 30.41 C ATOM 0 H ILE A 8 4.166 0.463 -0.986 1.00 74.21 H new ATOM 0 HA ILE A 8 2.374 0.825 -3.283 1.00 74.31 H new ATOM 0 HB ILE A 8 2.825 -1.652 -1.571 1.00 2.45 H new ATOM 0 HG12 ILE A 8 4.924 -1.057 -2.625 1.00 61.51 H new ATOM 0 HG13 ILE A 8 4.244 -2.464 -3.418 1.00 61.51 H new ATOM 0 HG21 ILE A 8 1.803 -2.824 -3.480 1.00 32.01 H new ATOM 0 HG22 ILE A 8 0.697 -1.618 -2.780 1.00 32.01 H new ATOM 0 HG23 ILE A 8 1.553 -1.265 -4.300 1.00 32.01 H new ATOM 0 HD11 ILE A 8 5.171 -0.899 -5.054 1.00 30.41 H new ATOM 0 HD12 ILE A 8 3.408 -1.042 -5.255 1.00 30.41 H new ATOM 0 HD13 ILE A 8 4.099 0.387 -4.450 1.00 30.41 H new ATOM 102 N CYS A 9 0.185 0.793 -2.045 1.00 53.21 N ATOM 103 CA CYS A 9 -1.056 0.996 -1.307 1.00 35.23 C ATOM 104 C CYS A 9 -2.259 0.543 -2.131 1.00 64.01 C ATOM 105 O CYS A 9 -2.388 0.893 -3.304 1.00 12.54 O ATOM 106 CB CYS A 9 -1.210 2.468 -0.923 1.00 10.44 C ATOM 107 SG CYS A 9 -2.138 2.739 0.622 1.00 42.52 S ATOM 0 H CYS A 9 0.089 0.863 -3.058 1.00 53.21 H new ATOM 0 HA CYS A 9 -1.013 0.394 -0.399 1.00 35.23 H new ATOM 0 HB2 CYS A 9 -0.220 2.912 -0.822 1.00 10.44 H new ATOM 0 HB3 CYS A 9 -1.714 2.994 -1.734 1.00 10.44 H new ATOM 111 N HIS A 10 -3.136 -0.236 -1.506 1.00 52.02 N ATOM 112 CA HIS A 10 -4.329 -0.736 -2.180 1.00 54.23 C ATOM 113 C HIS A 10 -5.592 -0.152 -1.556 1.00 1.42 C ATOM 114 O HIS A 10 -6.627 -0.815 -1.484 1.00 41.42 O ATOM 115 CB HIS A 10 -4.375 -2.263 -2.117 1.00 62.32 C ATOM 116 CG HIS A 10 -3.406 -2.931 -3.045 1.00 4.20 C ATOM 117 ND1 HIS A 10 -3.571 -2.955 -4.414 1.00 53.22 N ATOM 118 CD2 HIS A 10 -2.257 -3.600 -2.794 1.00 1.41 C ATOM 119 CE1 HIS A 10 -2.564 -3.611 -4.964 1.00 52.35 C ATOM 120 NE2 HIS A 10 -1.753 -4.012 -4.002 1.00 62.31 N ATOM 0 H HIS A 10 -3.043 -0.534 -0.535 1.00 52.02 H new ATOM 0 HA HIS A 10 -4.283 -0.424 -3.223 1.00 54.23 H new ATOM 0 HB2 HIS A 10 -4.167 -2.583 -1.096 1.00 62.32 H new ATOM 0 HB3 HIS A 10 -5.384 -2.598 -2.356 1.00 62.32 H new ATOM 0 HD2 HIS A 10 -1.818 -3.777 -1.823 1.00 1.41 H new ATOM 0 HE1 HIS A 10 -2.428 -3.789 -6.020 1.00 52.35 H new ATOM 0 HE2 HIS A 10 -0.892 -4.542 -4.135 1.00 62.31 H new ATOM 147 N ARG A 12 -7.814 1.069 1.517 1.00 52.32 N ATOM 148 CA ARG A 12 -7.975 0.786 2.939 1.00 32.10 C ATOM 149 C ARG A 12 -7.749 -0.696 3.226 1.00 12.53 C ATOM 150 O ARG A 12 -8.396 -1.272 4.101 1.00 71.41 O ATOM 151 CB ARG A 12 -9.371 1.201 3.408 1.00 44.41 C ATOM 152 CG ARG A 12 -9.405 1.709 4.841 1.00 2.13 C ATOM 153 CD ARG A 12 -10.817 1.685 5.407 1.00 55.25 C ATOM 154 NE ARG A 12 -10.865 2.183 6.778 1.00 22.52 N ATOM 155 CZ ARG A 12 -11.971 2.632 7.358 1.00 54.33 C ATOM 156 NH1 ARG A 12 -11.935 3.068 8.611 1.00 4.31 N ATOM 157 NH2 ARG A 12 -13.116 2.648 6.689 1.00 71.12 N ATOM 0 HA ARG A 12 -7.229 1.363 3.487 1.00 32.10 H new ATOM 0 HB2 ARG A 12 -9.751 1.979 2.746 1.00 44.41 H new ATOM 0 HB3 ARG A 12 -10.044 0.349 3.317 1.00 44.41 H new ATOM 0 HG2 ARG A 12 -8.753 1.095 5.462 1.00 2.13 H new ATOM 0 HG3 ARG A 12 -9.014 2.726 4.877 1.00 2.13 H new ATOM 0 HD2 ARG A 12 -11.470 2.290 4.778 1.00 55.25 H new ATOM 0 HD3 ARG A 12 -11.202 0.666 5.378 1.00 55.25 H new ATOM 0 HE ARG A 12 -10.001 2.186 7.320 1.00 22.52 H new ATOM 0 HH11 ARG A 12 -11.057 3.058 9.129 1.00 4.31 H new ATOM 0 HH12 ARG A 12 -12.786 3.413 9.056 1.00 4.31 H new ATOM 0 HH21 ARG A 12 -13.148 2.315 5.726 1.00 71.12 H new ATOM 0 HH22 ARG A 12 -13.964 2.994 7.138 1.00 71.12 H new ATOM 168 N TRP A 13 -6.829 -1.302 2.486 1.00 32.13 N ATOM 169 CA TRP A 13 -6.520 -2.718 2.662 1.00 44.13 C ATOM 170 C TRP A 13 -5.082 -2.904 3.135 1.00 62.11 C ATOM 171 O TRP A 13 -4.839 -3.324 4.266 1.00 13.44 O ATOM 172 CB TRP A 13 -6.742 -3.476 1.352 1.00 25.32 C ATOM 173 CG TRP A 13 -6.954 -4.946 1.548 1.00 74.23 C ATOM 174 CD1 TRP A 13 -5.997 -5.920 1.550 1.00 22.31 C ATOM 175 CD2 TRP A 13 -8.203 -5.610 1.766 1.00 12.10 C ATOM 176 NE1 TRP A 13 -6.575 -7.149 1.757 1.00 53.25 N ATOM 177 CE2 TRP A 13 -7.928 -6.986 1.893 1.00 64.44 C ATOM 178 CE3 TRP A 13 -9.529 -5.177 1.868 1.00 71.32 C ATOM 179 CZ2 TRP A 13 -8.928 -7.927 2.116 1.00 35.12 C ATOM 180 CZ3 TRP A 13 -10.520 -6.113 2.089 1.00 53.30 C ATOM 181 CH2 TRP A 13 -10.217 -7.475 2.212 1.00 70.42 C ATOM 0 H TRP A 13 -6.284 -0.838 1.759 1.00 32.13 H new ATOM 0 HA TRP A 13 -7.189 -3.120 3.423 1.00 44.13 H new ATOM 0 HB2 TRP A 13 -7.607 -3.056 0.839 1.00 25.32 H new ATOM 0 HB3 TRP A 13 -5.881 -3.323 0.701 1.00 25.32 H new ATOM 0 HD1 TRP A 13 -4.940 -5.749 1.409 1.00 22.31 H new ATOM 0 HE1 TRP A 13 -6.077 -8.038 1.802 1.00 53.25 H new ATOM 0 HE3 TRP A 13 -9.774 -4.129 1.776 1.00 71.32 H new ATOM 0 HZ2 TRP A 13 -8.696 -8.978 2.210 1.00 35.12 H new ATOM 0 HZ3 TRP A 13 -11.547 -5.789 2.168 1.00 53.30 H new ATOM 0 HH2 TRP A 13 -11.015 -8.182 2.386 1.00 70.42 H new ATOM 191 N ARG A 14 -4.130 -2.591 2.261 1.00 44.21 N ATOM 192 CA ARG A 14 -2.717 -2.725 2.589 1.00 3.02 C ATOM 193 C ARG A 14 -1.947 -1.462 2.214 1.00 12.51 C ATOM 194 O ARG A 14 -2.282 -0.786 1.240 1.00 30.24 O ATOM 195 CB ARG A 14 -2.117 -3.934 1.868 1.00 65.33 C ATOM 196 CG ARG A 14 -0.603 -4.017 1.974 1.00 3.33 C ATOM 197 CD ARG A 14 -0.155 -4.200 3.416 1.00 1.22 C ATOM 198 NE ARG A 14 -0.491 -5.525 3.929 1.00 32.24 N ATOM 199 CZ ARG A 14 -0.241 -5.916 5.174 1.00 10.54 C ATOM 200 NH1 ARG A 14 -0.578 -7.138 5.567 1.00 21.43 N ATOM 201 NH2 ARG A 14 0.341 -5.087 6.029 1.00 41.41 N ATOM 0 H ARG A 14 -4.313 -2.243 1.320 1.00 44.21 H new ATOM 0 HA ARG A 14 -2.633 -2.873 3.666 1.00 3.02 H new ATOM 0 HB2 ARG A 14 -2.552 -4.845 2.280 1.00 65.33 H new ATOM 0 HB3 ARG A 14 -2.397 -3.895 0.815 1.00 65.33 H new ATOM 0 HG2 ARG A 14 -0.240 -4.849 1.371 1.00 3.33 H new ATOM 0 HG3 ARG A 14 -0.158 -3.109 1.566 1.00 3.33 H new ATOM 0 HD2 ARG A 14 0.922 -4.048 3.483 1.00 1.22 H new ATOM 0 HD3 ARG A 14 -0.624 -3.440 4.041 1.00 1.22 H new ATOM 0 HE ARG A 14 -0.942 -6.187 3.297 1.00 32.24 H new ATOM 0 HH11 ARG A 14 -1.029 -7.778 4.913 1.00 21.43 H new ATOM 0 HH12 ARG A 14 -0.386 -7.437 6.523 1.00 21.43 H new ATOM 0 HH21 ARG A 14 0.598 -4.146 5.732 1.00 41.41 H new ATOM 0 HH22 ARG A 14 0.531 -5.390 6.984 1.00 41.41 H new